4,4-difluoro-2-[[5-(3-fluoro-2-methylphenyl)furan-2-yl]methylamino]-3-hydroxy-3-methylbutanoic acid

C17H18F3NO4 — CID 167880385

IUPAC4,4-difluoro-2-[[5-(3-fluoro-2-methylphenyl)furan-2-yl]methylamino]-3-hydroxy-3-methylbutanoic acid
SMILESCc1c(F)cccc1-c1ccc(CNC(C(=O)O)C(C)(O)C(F)F)o1
InChIInChI=1S/C17H18F3NO4/c1-9-11(4-3-5-12(9)18)13-7-6-10(25-13)8-21-14(15(22)23)17(2,24)16(19)20/h3-7,14,16,21,24H,8H2,1-2H3,(H,22,23)
InChIKeyJYGXHNBMTXBMKP-UHFFFAOYSA-N
MW357.33 g/mol
LogP2.95
Rot. Bonds7

About 4,4-difluoro-2-[[5-(3-fluoro-2-methylphenyl)furan-2-yl]methylamino]-3-hydroxy-3-methylbutanoic acid

4,4-difluoro-2-[[5-(3-fluoro-2-methylphenyl)furan-2-yl]methylamino]-3-hydroxy-3-methylbutanoic acid (PubChem CID 167880385) has the molecular formula C17H18F3NO4 and a molecular weight of 357.33 g/mol. Its IUPAC name is 4,4-difluoro-2-[[5-(3-fluoro-2-methylphenyl)furan-2-yl]methylamino]-3-hydroxy-3-methylbutanoic acid.

Molecular Properties

Compound Name4,4-difluoro-2-[[5-(3-fluoro-2-methylphenyl)furan-2-yl]methylamino]-3-hydroxy-3-methylbutanoic acid
PubChem CID167880385
Molecular FormulaC17H18F3NO4
Molecular Weight357.33 g/mol
Exact Mass357.12
IUPAC Name4,4-difluoro-2-[[5-(3-fluoro-2-methylphenyl)furan-2-yl]methylamino]-3-hydroxy-3-methylbutanoic acid
SMILESCc1c(F)cccc1-c1ccc(CNC(C(=O)O)C(C)(O)C(F)F)o1
InChIInChI=1S/C17H18F3NO4/c1-9-11(4-3-5-12(9)18)13-7-6-10(25-13)8-21-14(15(22)23)17(2,24)16(19)20/h3-7,14,16,21,24H,8H2,1-2H3,(H,22,23)
InChIKeyJYGXHNBMTXBMKP-UHFFFAOYSA-N
XLogP2.95
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4,4-difluoro-2-[[5-(3-fluoro-2-methylphenyl)furan-2-yl]methylamino]-3-hydroxy-3-methylbutanoic acid with MolForge

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Related Compounds

2-[[5-(3-fluoro-2-methylphenyl)furan-2-yl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 146123359
N-[[5-(3-fluoro-2-methylphenyl)furan-2-yl]methyl]-2-[(R)-methylsulfinyl]ethanamine
CID 100614726
1-(dimethylamino)-3-[[5-(3-fluoro-2-methylphenyl)furan-2-yl]methylamino]propan-2-ol
CID 111579184
(2S)-2-[[5-(2,6-difluorophenyl)furan-2-yl]methylamino]-3-methylbutanoic acid
CID 120510557
(2S)-2-[[5-(2-fluorophenyl)furan-2-yl]methylamino]-2-phenylacetamide
CID 95042639
2-ethyl-2-[[[5-(2-fluorophenyl)furan-2-yl]methylamino]methyl]butanoic acid
CID 122129177
1-[5-(3-fluoro-2-methylphenyl)furan-2-yl]ethanone
CID 62498241
2-[[1-[[5-(3-fluoro-2-methylphenyl)furan-2-yl]methyl]piperidin-4-yl]-methylamino]acetic acid
CID 122042846
2-[[5-(2-chlorophenyl)furan-2-yl]methylamino]-3-methylbutanoic acid
CID 66528110
(2S)-2-[[5-(2-chlorophenyl)furan-2-yl]methylamino]-3-methylbutanoic acid
CID 99124959
(1S,2R)-2-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylamino]-1-phenylpropan-1-ol
CID 8636969
(1S,2S)-2-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylamino]-1-phenylpropan-1-ol
CID 8636962

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-2-[[5-(3-fluoro-2-methylphenyl)furan-2-yl]methylamino]-3-hydroxy-3-methylbutanoic acid?
The IUPAC name of 4,4-difluoro-2-[[5-(3-fluoro-2-methylphenyl)furan-2-yl]methylamino]-3-hydroxy-3-methylbutanoic acid (CID 167880385) is 4,4-difluoro-2-[[5-(3-fluoro-2-methylphenyl)furan-2-yl]methylamino]-3-hydroxy-3-methylbutanoic acid.
What is the SMILES notation for 4,4-difluoro-2-[[5-(3-fluoro-2-methylphenyl)furan-2-yl]methylamino]-3-hydroxy-3-methylbutanoic acid?
The canonical SMILES for 4,4-difluoro-2-[[5-(3-fluoro-2-methylphenyl)furan-2-yl]methylamino]-3-hydroxy-3-methylbutanoic acid is Cc1c(F)cccc1-c1ccc(CNC(C(=O)O)C(C)(O)C(F)F)o1.
What is the InChIKey of 4,4-difluoro-2-[[5-(3-fluoro-2-methylphenyl)furan-2-yl]methylamino]-3-hydroxy-3-methylbutanoic acid?
The InChIKey is JYGXHNBMTXBMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO4/c1-9-11(4-3-5-12(9)18)13-7-6-10(25-13)8-21-14(15(22)23)17(2,24)16(19)20/h3-7,14,16,21,24H,8H2,1-2H3,(H,22,23).
What are the key properties of 4,4-difluoro-2-[[5-(3-fluoro-2-methylphenyl)furan-2-yl]methylamino]-3-hydroxy-3-methylbutanoic acid?
4,4-difluoro-2-[[5-(3-fluoro-2-methylphenyl)furan-2-yl]methylamino]-3-hydroxy-3-methylbutanoic acid has a molecular weight of 357.33 g/mol, XLogP of 2.95, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-2-[[5-(3-fluoro-2-methylphenyl)furan-2-yl]methylamino]-3-hydroxy-3-methylbutanoic acid is sourced from PubChem (CID 167880385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).